votca::csg::DLPOLYTrajectoryWriter Class Reference

class for writing dlpoly trajectory and configuration files More...

#include <dlpolytrajectorywriter.h>

Inheritance diagram for votca::csg::DLPOLYTrajectoryWriter:

Collaboration diagram for votca::csg::DLPOLYTrajectoryWriter:

Public Member Functions
void	Open (std::string file, bool bAppend=false) override
void	Close () override
void	Write (Topology *conf) override
void	setFname (std::string name)
std::string	getFname ()
void	setIsConfig (bool isConf)
bool	getIsConfig ()
Public Member Functions inherited from votca::csg::TrajectoryWriter
	TrajectoryWriter ()=default
virtual	~TrajectoryWriter ()=default

Public Attributes
const tools::DistanceUnit	distance_unit = tools::DistanceUnit::angstroms
const tools::MassUnit	mass_unit = tools::MassUnit::atomic_mass_units
const tools::TimeUnit	time_unit = tools::TimeUnit::picoseconds
const tools::ChargeUnit	charge_unit = tools::ChargeUnit::e
const tools::MolarEnergyUnit	energy_unit
const tools::VelocityUnit	velocity_unit
const tools::MolarForceUnit	force_unit

Private Attributes
std::ofstream	fl_
std::string	fname_
bool	isConfig_

Additional Inherited Members
Static Public Member Functions inherited from votca::csg::TrajectoryWriter
static void	RegisterPlugins (void)

Detailed Description

class for writing dlpoly trajectory and configuration files

This class encapsulates the dlpoly trajectory and configuration writing function

Definition at line 39 of file dlpolytrajectorywriter.h.

Member Function Documentation

Close()

void votca::csg::DLPOLYTrajectoryWriter::Close ( )

overridevirtual

Reimplemented from votca::csg::TrajectoryWriter.

Definition at line 80 of file dlpolytrajectorywriter.cc.

getFname()

std::string votca::csg::DLPOLYTrajectoryWriter::getFname ( )

inline

Definition at line 66 of file dlpolytrajectorywriter.h.

getIsConfig()

bool votca::csg::DLPOLYTrajectoryWriter::getIsConfig ( )

inline

Definition at line 74 of file dlpolytrajectorywriter.h.

Open()

void votca::csg::DLPOLYTrajectoryWriter::Open ( std::string file, bool bAppend = false )

overridevirtual

Reimplemented from votca::csg::TrajectoryWriter.

Definition at line 31 of file dlpolytrajectorywriter.cc.

setFname()

void votca::csg::DLPOLYTrajectoryWriter::setFname ( std::string name )

inline

set/get the created configuration or trajectory file name: name.dlpc or name.dlph (convention: ".dlpc"="CONFIG_CGV", ".dlph"="HISTORY_CGV")

Definition at line 62 of file dlpolytrajectorywriter.h.

setIsConfig()

void votca::csg::DLPOLYTrajectoryWriter::setIsConfig ( bool isConf )

inline

set/check the flag for the created file as configuration, i.e. not trajectory format

Definition at line 70 of file dlpolytrajectorywriter.h.

Write()

void votca::csg::DLPOLYTrajectoryWriter::Write ( Topology * conf )

overridevirtual

Reimplemented from votca::csg::TrajectoryWriter.

Definition at line 82 of file dlpolytrajectorywriter.cc.

Member Data Documentation

charge_unit

const tools::ChargeUnit votca::csg::DLPOLYTrajectoryWriter::charge_unit = tools::ChargeUnit::e

Definition at line 44 of file dlpolytrajectorywriter.h.

distance_unit

const tools::DistanceUnit votca::csg::DLPOLYTrajectoryWriter::distance_unit = tools::DistanceUnit::angstroms

Definition at line 41 of file dlpolytrajectorywriter.h.

energy_unit

const tools::MolarEnergyUnit votca::csg::DLPOLYTrajectoryWriter::energy_unit

Initial value:

=
      tools::MolarEnergyUnit::joules_per_mole

Definition at line 45 of file dlpolytrajectorywriter.h.

fl_

std::ofstream votca::csg::DLPOLYTrajectoryWriter::fl_

private

Definition at line 77 of file dlpolytrajectorywriter.h.

fname_

std::string votca::csg::DLPOLYTrajectoryWriter::fname_

private

Definition at line 78 of file dlpolytrajectorywriter.h.

force_unit

const tools::MolarForceUnit votca::csg::DLPOLYTrajectoryWriter::force_unit

Initial value:

=
      tools::MolarForceUnit::kilojoules_per_mole_angstrom

Definition at line 49 of file dlpolytrajectorywriter.h.

isConfig_

bool votca::csg::DLPOLYTrajectoryWriter::isConfig_

private

Definition at line 79 of file dlpolytrajectorywriter.h.

mass_unit

const tools::MassUnit votca::csg::DLPOLYTrajectoryWriter::mass_unit = tools::MassUnit::atomic_mass_units

Definition at line 42 of file dlpolytrajectorywriter.h.

time_unit

const tools::TimeUnit votca::csg::DLPOLYTrajectoryWriter::time_unit = tools::TimeUnit::picoseconds

Definition at line 43 of file dlpolytrajectorywriter.h.

velocity_unit

const tools::VelocityUnit votca::csg::DLPOLYTrajectoryWriter::velocity_unit

Initial value:

=
      tools::VelocityUnit::angstroms_per_picosecond

Definition at line 47 of file dlpolytrajectorywriter.h.

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The documentation for this class was generated from the following files:

• csg/src/libcsg/modules/io/dlpolytrajectorywriter.h
• csg/src/libcsg/modules/io/dlpolytrajectorywriter.cc